Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69577
Common Name:	Zygadenine
Systematic Name:	(2R,3S,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-piperidin-3-ol
RefMet Name:	Zygadenine
Synonyms:	AC1L9DSZ; C10831 [PubChem Synonyms]
Exact Mass:	493.3040 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C27H43NO7
InChIKey:	NPNDUIMQBJIGQS-IDFKWMMPSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]1CC[C@H]2[C@](C)([C@@H]3[C@@H](CN2C1)[C@@H]1C[C@@]24[C@@H](CC[C@H]5[C@]2(C)CC[C@@H]([C@@]5(O)O4)O)[C@@]1([C@H]([C@@H]3O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701449
KEGG ID:	C10831
Plant Metabolite Hub(Pmhub):	MS000011099

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y